(2S,4R)-4-amino-1-(5-ethylthiophene-3-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 540666
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: N1(C(=O)c2cc(sc2)CC)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1csc(c1)CC)N
• InChI: InChI=1S/C13H19N3O2S/c1-3-10-4-8(7-19-10)13(18)16-6-9(14)5-11(16)12(17)15-2/h4,7,9,11H,3,5-6,14H2,1-2H3,(H,15,17)/t9-,11+/m1/s1
• InChIKey: QSVAFPYCTNQKPC-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(5-ethylthiophene-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(5-ethylthiophene-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(5-ethyl-3-thienyl)carbonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.279696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5396402
• LogD (pH = 7.4): -1.3375772
• Log P: 0.40000078
• 摩尔折射率: 74.6811 cm^3
• 极化性: 28.529753 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.02
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3